𝔖 Bobbio Scriptorium
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Integrals over GTOsuseful in the calculation of nmr shielding constants

✍ Scribed by F. Birnstock; D. Klöpper

Book ID
112999707
Publisher
Springer-Verlag
Year
1974
Weight
201 KB
Volume
37
Category
Article
ISSN
0001-6705

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Ab initio calculation of 1H and 13C NMR
Ab initio calculation of 1H and 13C NMR shielding constants in solid acetylene
✍ Magdalena Pecul; Karol Jackowski; Krzysztof Wozniak; Joanna Sadlej 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 102 KB

## Ž . Ž . The gauge-independent atomic orbital GIAO method has been used within the coupled Hartree-Fock CHF approximation to compute 1 H and 13 C NMR shielding constants for solid acetylene. As the amount of surrounding crystal lattice is increased, the shielding anisotropy of the carbon nuclei